Structure of molecule 80679

Molecule card · MolClass #80679

S 13216

S 13216: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
S 13216Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80679
InChIKey
LMLVYQJCAXSBRY-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C2C(c1c(F)cccc1Cl)C(C(=O)OCC)C(O)(NC2(O)C(F)(F)F)C(F)(F)F
Standard InChI
InChI=1S/C19H19ClF7NO6/c1-3-33-14(29)12-11(10-8(20)6-5-7-9(10)21)13(15(30)34-4-2)17(32,19(25,26)27)28-16(12,31)18(22,23)24/h5-7,11-13,28,31-32H,3-4H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2CCNCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
105.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
525.8 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.927
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
97.1%
Applicability domain
In domain
Scaffold similarity
94.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.6%
Applicability domain
In domain
Scaffold similarity
87.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
In domain
Scaffold similarity
85.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
55.9%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
66.4%
Applicability domain
In domain
Scaffold similarity
74.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
79.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
In domain
Scaffold similarity
53.9%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
89.8%
Applicability domain
In domain
Scaffold similarity
80.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 13216